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PUBCHEM-ZINC06513823

 MMsINC code: MMs03777694
Type: Ionized
Formula: C17H11N4O4-
SMILES:   O=C1N=C2NC(=CC(=C2C=C1)C=O)\C=N\Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C17H12N4O4/c22-9-10-7-11(19-16-12(10)5-6-15(23)20-16)8-18-21-14-4-2-1-3-13(14)17(24)25/h1-9,21H,(H,24,25)(H,19,20,23)/p-1/b18-8+

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Potential Energy
Epot(MMFF94)=60.6408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.299 g/mol  logS: -4.05593  SlogP: -0.0747  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.55234e-06  Sterimol/B1: 2.09874  Sterimol/B2: 2.10652  Sterimol/B3: 4.08235
  Sterimol/B4: 6.99641  Sterimol/L: 16.4952 
 
 Surface and Volume Properties
  Accessible surface: 557.846  Positive charged surface: 282.989  Negative charged surface: 274.857  Volume: 294.375
  Hydrophobic surface: 294.473  Hydrophilic surface: 263.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03777693
PUBCHEM-ZINC06513823